ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C11H14F3N3O2 — CID 974425

IUPACethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2
InChIInChI=1S/C11H14F3N3O2/c1-3-19-10(18)7-5-9-15-6(2)4-8(11(12,13)14)17(9)16-7/h5-6,8,15H,3-4H2,1-2H3/t6-,8-/m1/s1
InChIKeyHZLDCQZUHQQYNN-HTRCEHHLSA-N
MW277.25 g/mol
LogP2.37
Rot. Bonds2

About ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 974425) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID974425
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Nameethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2
InChIInChI=1S/C11H14F3N3O2/c1-3-19-10(18)7-5-9-15-6(2)4-8(11(12,13)14)17(9)16-7/h5-6,8,15H,3-4H2,1-2H3/t6-,8-/m1/s1
InChIKeyHZLDCQZUHQQYNN-HTRCEHHLSA-N
XLogP2.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 974425) is ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2.
What is the InChIKey of ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is HZLDCQZUHQQYNN-HTRCEHHLSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-3-19-10(18)7-5-9-15-6(2)4-8(11(12,13)14)17(9)16-7/h5-6,8,15H,3-4H2,1-2H3/t6-,8-/m1/s1.
What are the key properties of ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 277.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 974425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).